(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C22H18N2O6 — CID 46816811

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C22H18N2O6/c1-13-8-9-16-17(11-13)22(29)23(19(16)26)10-4-7-18(25)30-12-24-20(27)14-5-2-3-6-15(14)21(24)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyJFOIBKYBCNEUIZ-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.17
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 46816811) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID46816811
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C22H18N2O6/c1-13-8-9-16-17(11-13)22(29)23(19(16)26)10-4-7-18(25)30-12-24-20(27)14-5-2-3-6-15(14)21(24)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyJFOIBKYBCNEUIZ-UHFFFAOYSA-N
XLogP2.17
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394539
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 27549295
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35463053
[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816496
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35601337

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 46816811) is (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc2c(c1)C(=O)N(CCCC(=O)OCN1C(=O)c3ccccc3C1=O)C2=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is JFOIBKYBCNEUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-13-8-9-16-17(11-13)22(29)23(19(16)26)10-4-7-18(25)30-12-24-20(27)14-5-2-3-6-15(14)21(24)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 406.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 46816811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).